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COCONUT Compound

CNP0292330.4

CNP0292330.4 · C15H26O · View on COCONUT ↗

2D Structure

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Identifiers

COCONUT IDCNP0292330.4
InChIKeyQRVMFXFSGYDNJI-CXOVXGEYSA-N
InChIInChI=1S/C15H26O/c1-10-5-6-13-12(10)9-11-7-8-15(13,4)16-14(11,2)3/h10-13H,5-9H2,1-4H3/t10-,11-,12-,13-,15-/m0/s1
SMILESC[C@H]1CC[C@H]2[C@H]1C[C@@H]1CC[C@]2(C)OC1(C)C

Properties

Molecular FormulaC15H26O
Molecular Weight222.37
Exact Mass222.19837
Log P (ALogP)4.02
TPSA9.23
H-Bond Donors / Acceptors0 / 1
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.60
NP-likeness3.21

Classification

NP PathwayTerpenoids
NP SuperclassSesquiterpenoids
NP ClassGuaiane sesquiterpenoids
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Valeriana jatamansi as “Valeriana jatamansi” in COCONUT

References (11)

  1. 10.1002/(SICI)1099-1026(199709/10)12:5<359::AID-FFJ660>3.0.CO;2-G
  2. 10.1002/CBDV.201100059
  3. 10.1016/0031-9422(92)83718-E
  4. 10.1016/0378-8741(88)90123-7
  5. 10.1016/S0031-9422(00)89759-9
  6. 10.1021/NP50041A034
  7. 10.1055/S-2000-8623
  8. 10.1080/10412905.1993.9698243
  9. 10.1080/10412905.1999.9701152
  10. 10.1080/10412905.2000.9712160
  11. 10.1135/CCCC19661113

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.